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CAS 28338-59-2 cyanidin 3-O-rutinoside molecular structure lightbox
CAS RN: 28338-59-2

cyanidin 3-O-rutinoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260322 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS28338-59-2
  • Purity/Analytical Methods: >99.0%
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28338-59-2 / (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

Standard CAS: 28338-59-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28338-59-2
Multi CAS
No
Molecular Formula
C27H31O15+
Molecular Weight
595.500000
Exact Mass
595.166295
InChI
InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
InChIKey
USNPULRDBDVJAO-FXCAAIILSA-O

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
14
H-bond donors
10
Molar refractivity
138.33
TPSA
250.52

LogP / Solubility

WLOGP
-0.77
MLOGP
-0.63
XLogP3
-0.77
Consensus LogP
-0.72
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.9

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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